[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

C23H29N3O7S — CID 55641034

IUPAC[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCCOc1ccc(OCCNC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C23H29N3O7S/c1-2-31-19-5-7-20(8-6-19)32-15-12-25-22(27)17-33-23(28)18-9-13-26(14-10-18)34(29,30)21-4-3-11-24-16-21/h3-8,11,16,18H,2,9-10,12-15,17H2,1H3,(H,25,27)
InChIKeyPVYDZTQGYVSIQU-UHFFFAOYSA-N
MW491.57 g/mol
LogP1.62
Rot. Bonds11

About [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (PubChem CID 55641034) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
PubChem CID55641034
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCCOc1ccc(OCCNC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C23H29N3O7S/c1-2-31-19-5-7-20(8-6-19)32-15-12-25-22(27)17-33-23(28)18-9-13-26(14-10-18)34(29,30)21-4-3-11-24-16-21/h3-8,11,16,18H,2,9-10,12-15,17H2,1H3,(H,25,27)
InChIKeyPVYDZTQGYVSIQU-UHFFFAOYSA-N
XLogP1.62
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602851
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641059
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602604
1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
CID 90521691
2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602847
N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55799620
[2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602564
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641119
[2-(N-methylanilino)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602467
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641194
N-[2-(4-ethoxyphenoxy)phenyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 39909181
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 18208902

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (CID 55641034) is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is CCOc1ccc(OCCNC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1.
What is the InChIKey of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is PVYDZTQGYVSIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-2-31-19-5-7-20(8-6-19)32-15-12-25-22(27)17-33-23(28)18-9-13-26(14-10-18)34(29,30)21-4-3-11-24-16-21/h3-8,11,16,18H,2,9-10,12-15,17H2,1H3,(H,25,27).
What are the key properties of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 1.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55641034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).